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Compound Detail

CHEMBL4744233

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Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744233
Phase Preclinical
Structure Type MOL
InChI Key QVWPBMMSMXDEAC-UHFFFAOYSA-N
Parent Compound CHEMBL4802409
Active Moiety CHEMBL4802409
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

860.1
MW (Da)
8.22
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H65F9N8O9
MW 1201.20
Aromatic Rings 5
Heavy Atoms 64
NP-Likeness -0.57

Activity Summary

Ki 5 meas. best 8.87
Kd 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.87 8.51 1.3 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.7 8.56 2.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.58 8.58 2.6 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.39 7.39 40.7 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.16 7.16 69.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.349 nM 8.87 Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed ... 33479678
Muscarinic acetylcholine receptor M2 Kd = 1.995 nM 8.7 Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells asses... 33479678
Muscarinic acetylcholine receptor M4 Ki = 2.63 nM 8.58 Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed ... 33479678
Muscarinic acetylcholine receptor M2 Kd = 3.8 nM 8.42 Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells asses... 33479678
Muscarinic acetylcholine receptor M1 Ki = 7.079 nM 8.15 Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed ... 33479678
Muscarinic acetylcholine receptor M5 Ki = 40.74 nM 7.39 Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed ... 33479678
Muscarinic acetylcholine receptor M3 Ki = 69.18 nM 7.16 Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed ... 33479678

Literature References

PubMed DOI Target Context # Activities
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M1 2
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M2 2
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M3 1
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M4 1
33479678 10.1039/d0md00137f Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine